dihydroxycyclopent-4-ene-1,2,3-trione

• ChemBase ID: 126744
• Molecular Formular: C5H2O5
• Molecular Mass: 142.06638
• Monoisotopic Mass: 141.99022316
• SMILES: C1(=C(C(=O)C(=O)C1=O)O)O
• Canonical SMILES: OC1=C(O)C(=O)C(=O)C1=O
• InChI: InChI=1S/C5H2O5/c6-1-2(7)4(9)5(10)3(1)8/h6-7H
• InChIKey: RBSLJAJQOVYTRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dihydroxycyclopent-4-ene-1,2,3-trione
• IUPAC Traditional name: croconic acid
• Synonyms: 4,5-dihydroxycyclopent-4-ene-1,2,3-trione; Crocic acid; Croconic acid; 4,5-Dihydroxy-4-cyclopentene-1,2,3-trione; Croconic acid; 1,2-Dihydroxy-3,4,5-trioxocyclopent-1-ene; 4,5-二羟基-4-环戊烯-1,2,3-三酮; 巴豆酸

Database IDs

• CAS Number: 488-86-8
• MDL Number: MFCD00181389
• Beilstein Number: 2043130
• PubChem SID: 24864397; 162221072
• PubChem CID: 546874
• Chemspider ID: 476003
• Wikipedia Title: Croconic_acid

CALCULATED PROPERTIES

• Acid pKa: 4.9381146
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6134895
• LogD (pH = 7.4): -2.3750312
• Log P: 0.053180877
• Molar Refractivity: 30.1412 cm^3
• Polarizability: 10.758615 Å^3
• Polar Surface Area: 91.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: > 300 °C (dec.); >300 °C(lit.); ca 280°C dec.
• pKa: 0.80, 2.24

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥96.0% (T); 98%
• Grade: purum
• Empirical Formula (Hill Notation): C5H2O5

DETAILS

Sigma Aldrich - 391700

Packaging
500 mg in glass bottle